3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 44 0 1 0 0 0 0 0999 V2000
1.7058 2.5561 0.2806 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9200 -2.7710 -0.2504 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6118 -1.2782 0.5955 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2795 4.3342 0.1036 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3020 -0.4946 -0.1842 N 0 0 2 0 0 0 0 0 0 0 0 0
-3.2582 -1.5176 -0.6495 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0086 -2.1119 0.5578 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9308 0.5827 0.5881 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6820 -1.0418 1.4119 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6762 0.0332 1.8044 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4715 0.0445 -1.2574 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2426 -1.0495 -1.7328 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3728 0.9177 -0.7250 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9295 0.3281 -0.3822 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5569 2.2344 -0.5551 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9374 1.1743 0.1145 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2204 -1.0378 -0.5252 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4819 -1.4840 -0.1719 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2088 0.7126 0.4688 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4482 -0.6333 0.3112 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4871 3.1340 -0.0371 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2713 -2.6321 0.2343 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6774 -2.3426 -1.0839 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2953 -2.6653 1.1834 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7563 -2.8407 0.2229 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6114 1.1805 -0.0302 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1961 1.2641 1.0224 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1100 -1.4978 2.3117 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5130 -0.5878 0.8598 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1920 0.8490 2.3238 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9544 -0.3898 2.5151 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0690 -0.7531 -1.8917 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0876 0.6452 -1.9422 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7207 -0.7739 -2.6547 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9364 -1.8576 -1.9906 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8416 -0.1917 -1.4135 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5002 2.7074 -0.8131 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4968 -1.7585 -0.8883 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9702 1.3834 0.8495 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3955 -3.2722 1.1152 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9610 -2.9712 -0.5472 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 21 1 0 0 0 0
2 18 1 0 0 0 0
2 22 1 0 0 0 0
3 20 1 0 0 0 0
3 22 1 0 0 0 0
4 21 2 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 11 1 0 0 0 0
6 7 1 0 0 0 0
6 12 1 0 0 0 0
6 23 1 0 0 0 0
7 9 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 10 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 10 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 13 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 14 1 0 0 0 0
13 15 2 0 0 0 0
14 16 1 0 0 0 0
14 17 2 0 0 0 0
15 21 1 0 0 0 0
15 37 1 0 0 0 0
16 19 2 0 0 0 0
17 18 1 0 0 0 0
17 38 1 0 0 0 0
18 20 2 0 0 0 0
19 20 1 0 0 0 0
19 39 1 0 0 0 0
22 40 1 0 0 0 0
22 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
8-[[(2R)-2-methylpiperidin-1-yl]methyl]-[1,3]dioxolo[4,5-g]chromen-6-one
4.2 InChl
InChI=1S/C17H19NO4/c1-11-4-2-3-5-18(11)9-12-6-17(19)22-14-8-16-15(7-13(12)14)20-10-21-16/h6-8,11H,2-5,9-10H2,1H3/t11-/m1/s1
4.3 InChlKey
RQGWUHDQRLWIKN-LLVKDONJSA-N
4.4 Canonical SMILES
C[C@@H]1CCCCN1CC2=CC(=O)OC3=CC4=C(C=C23)OCO4
4.5 lsomeric SMILES
-
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
